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Molecule
Ursodeoxycholic Acid
CAS: 128-13-2 · C24H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-13-2
- Molecular Formula
- C24H40O4
- Molecular Mass
- 392.58 g/mol
Identifiers
CAS Registry Number
128-13-2
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
RUDATBOHQWOJDD-UZVSRGJWSA-N
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Names and Synonyms
- Ursodeoxycholic Acid Synonym
- Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)- Synonym
- 5β-Cholan-24-oic acid, 3α,7β-dihydroxy- Synonym
- 5β-Cholanic acid, 3α,7β-dihydroxy- Synonym
- (3α,5β,7β)-3,7-Dihydroxycholan-24-oic acid Synonym
- 17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7β-diol Synonym
- Ursocholic acid, deoxy- Synonym
- Ursodeoxycholic acid Synonym
- Ursodesoxycholic acid Synonym
- 3α,7β-Dihydroxy-5β-cholan-24-oate Synonym
- 3α,7β-Dihydroxycholanic acid Synonym
- 3α,7β-Dihydroxy-5β-cholanic acid Synonym
- 3α,7β-Dihydroxy-5β-cholanoic acid Synonym
- 7β-Hydroxylithocholic acid Synonym
- 3α,7β-Dihydroxy-5β-cholan-24-oic acid Synonym
- Urso Synonym
- Actigall Synonym
- Ursodiol Synonym
- Deursil Synonym
- Desocol Synonym
- Ursofalk Synonym
- Ursochol Synonym
- Cholit-Ursan Synonym
- Ursacol Synonym
- Destolit Synonym
- Paptarom Synonym
- Arsacol Synonym
- Urdes Synonym
- Solutrat Synonym
- Lyeton Synonym
- Ursobilin Synonym
- Ursolvan Synonym
- Ursodamor Synonym
- Delursan Synonym
- Desol Synonym
- Litursol Synonym
- NSC 683769 Synonym
- Adursal Synonym
- UDCA Synonym
- Ursic acid Synonym
- Ursosan Synonym
- Ursocol Synonym
- Ursogall Synonym
- Urosiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.58 g/mol | CAS Common Chemistry |
| 392.5800000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | Ursodeoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.477900000000004 | RDKit |
| 4.4779 | RDKit | |
| Molar Refractivity | 108.64740000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 392.29265976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 392.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H40O4.
